(2E,5E)-2-[3-(furan-3-yl)propylidene]-6,10-dimethylundeca-5,9-dienal

Details

• Internal ID: 9284aef8-4e6d-462e-bdd1-0e1556ef26c2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (2E,5E)-2-[3-(furan-3-yl)propylidene]-6,10-dimethylundeca-5,9-dienal
• InChI: InChI=1S/C20H28O2/c1-17(2)7-4-8-18(3)9-5-10-19(15-21)11-6-12-20-13-14-22-16-20/h7,9,11,13-16H,4-6,8,10,12H2,1-3H3/b18-9+,19-11+
• InChI Key: ZLSZDAIXQRVXSG-ZYCAGONGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₂
• Molecular Weight: 300.40 g/mol
• Exact Mass: 300.208930132 g/mol
• Topological Polar Surface Area (TPSA): 30.20 Ų
• XlogP: 5.60
• Atomic LogP (AlogP): 5.81
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9960	99.60%
Caco-2	+	0.7434	74.34%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.3299	32.99%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	+	0.7543	75.43%
OATP1B3 inhibitior	+	0.9247	92.47%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.8955	89.55%
P-glycoprotein inhibitior	-	0.5532	55.32%
P-glycoprotein substrate	-	0.8454	84.54%
CYP3A4 substrate	+	0.5151	51.51%
CYP2C9 substrate	-	0.8097	80.97%
CYP2D6 substrate	-	0.8301	83.01%
CYP3A4 inhibition	-	0.8966	89.66%
CYP2C9 inhibition	-	0.6956	69.56%
CYP2C19 inhibition	-	0.5959	59.59%
CYP2D6 inhibition	-	0.9006	90.06%
CYP1A2 inhibition	+	0.5658	56.58%
CYP2C8 inhibition	-	0.6990	69.90%
CYP inhibitory promiscuity	+	0.5000	50.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7500	75.00%
Carcinogenicity (trinary)	Non-required	0.5168	51.68%
Eye corrosion	-	0.7746	77.46%
Eye irritation	-	0.7187	71.87%
Skin irritation	+	0.6372	63.72%
Skin corrosion	-	0.9359	93.59%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7710	77.10%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	+	0.7221	72.21%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	-	0.5953	59.53%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	+	0.5286	52.86%
Acute Oral Toxicity (c)	III	0.8077	80.77%
Estrogen receptor binding	-	0.6405	64.05%
Androgen receptor binding	-	0.7477	74.77%
Thyroid receptor binding	-	0.5358	53.58%
Glucocorticoid receptor binding	-	0.5235	52.35%
Aromatase binding	+	0.5644	56.44%
PPAR gamma	+	0.8041	80.41%
Honey bee toxicity	-	0.9203	92.03%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9904	99.04%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	97.37%	92.08%
CHEMBL3401	O75469	Pregnane X receptor	95.45%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.59%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.08%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.84%	99.17%
CHEMBL2039	P27338	Monoamine oxidase B	86.43%	92.51%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.51%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.46%	95.56%
CHEMBL2581	P07339	Cathepsin D	83.73%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11066536
• LOTUS: LTS0235449
• wikiData: Q105379144